4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide

C19H29F2N5 — CID 109451237

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(C)C1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H29F2N5/c1-3-22-19(23-13-15-6-7-24(2)14-15)26-10-8-25(9-11-26)18-12-16(20)4-5-17(18)21/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,22,23)
InChIKeySTUYHEXZJZJAQQ-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.00
Rot. Bonds4

About 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 109451237) has the molecular formula C19H29F2N5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID109451237
Molecular FormulaC19H29F2N5
Molecular Weight365.47 g/mol
Exact Mass365.24
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(C)C1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H29F2N5/c1-3-22-19(23-13-15-6-7-24(2)14-15)26-10-8-25(9-11-26)18-12-16(20)4-5-17(18)21/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,22,23)
InChIKeySTUYHEXZJZJAQQ-UHFFFAOYSA-N
XLogP2.00
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 109450715
4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451118
4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
CID 109450491
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]piperazine-1-carboximidamide
CID 109451205
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 109450801
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451178
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide (CID 109451237) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1CCN(C)C1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is STUYHEXZJZJAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5/c1-3-22-19(23-13-15-6-7-24(2)14-15)26-10-8-25(9-11-26)18-12-16(20)4-5-17(18)21/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,22,23).
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 365.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109451237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).